Geometry & MOs

Info

ID:	334197
PubChem CID:	127252749
Reduced:	ClN2O7H23C25 (1)
Stoich.:	AB2C7D23E25 (1)
Weight, g/mol:	456.204907
ΔH_f, kcal/mol:	-232.03
Dipole, Da:	3.43
IP(EA), eV:	-8.74(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one

Drug info:

PubChemData

Smile

C[C@@H]1CC(=O)/C(=C/NC2=CC=C(C=C2)NC(=O)C)/C(=O)[C@]13C(=O)C4=C(O3)C(=C(C=C4OC)OC)Cl

DOS

IR

Vibrations